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Home> Hot Product Listed M   > MOLPORT-003-578-464
9004-61-9 structure

MOLPORT-003-578-464

Iupac Name:(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS No.:9004-61-9
Molecular Weight:776.651
Molecular Formula:C11H19N3S (isomer)
Names and Identifiers
Synonyms

1-(4-methoxybenzyl)-4-thioxo-3,4,6,7-tetrahydro-1h-cyclopenta[d]pyrimidin-2(5h)-one AKOS024475173 F2882-0024 MCULE-5233365792 ZINC8737565

Inchi
InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18?,19?,20+,21+,22+,25-,26+,27-,28-/m1/s1
InChkey
KIUKXJAPPMFGSW-MNSSHETKSA-N
Canonical Smiles
CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O
Isomers Smiles
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)/C(=C(/N)\
O)/C1=O)O)O)O)N(C)C
Properties
Refractive Index
1.666
Safety and Handling
Safety Statements
22-24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 9004-61-9 EC: MOLPORT-003-578-464 ·ECHA C&L Inventory for CAS: CAS: 9004-61-9 EC: MOLPORT-003-578-464
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:776.651g/mol
  • Molecular Formula:C11H19N3S
  • Compound Is Canonicalized:True
  • Exact Mass:776.233
  • Monoisotopic Mass:776.233
  • Complexity:1300
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:23
  • Topological Polar Surface Area:400A^2
  • Heavy Atom Count:53
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAI AAGQGAIAAAAAAAAAAIFIAAATEBYAgAQnQAAHNgCXAAH6fA9AAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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